N-[4-(piperazine-1-sulfonyl)phenyl]acetamide

• ChemBase ID: 14533
• Molecular Formular: C12H17N3O3S
• Molecular Mass: 283.34668
• Monoisotopic Mass: 283.09906242
• SMILES: c1(S(=O)(=O)N2CCNCC2)ccc(cc1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C12H17N3O3S/c1-10(16)14-11-2-4-12(5-3-11)19(17,18)15-8-6-13-7-9-15/h2-5,13H,6-9H2,1H3,(H,14,16)
• InChIKey: HMBMCJNYWPOZKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(piperazine-1-sulfonyl)phenyl]acetamide
• IUPAC Traditional name: N-[4-(piperazine-1-sulfonyl)phenyl]acetamide
• Synonyms: N-[4-(Piperazine-1-sulfonyl)-phenyl]-acetamide

Database IDs

• CAS Number: 100318-71-6
• MDL Number: MFCD04113956
• PubChem SID: 160977840
• PubChem CID: 1133636

CALCULATED PROPERTIES

• Acid pKa: 13.478252
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.933234
• LogD (pH = 7.4): -0.4701804
• Log P: -0.27158928
• Molar Refractivity: 73.6277 cm^3
• Polarizability: 28.684347 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false